1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 344679
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C18H22N2O3/c1-10-7-11(2)15-14(8-10)12(3)16(19-15)17(21)20-6-4-5-13(9-20)18(22)23/h7-8,13,19H,4-6,9H2,1-3H3,(H,22,23)
• InChIKey: IEVCSWORSHRBGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperidine-3-carboxylic acid
• 别名: 1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.300769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.835458
• LogD (pH = 7.4): 0.0968485
• Log P: 3.0592837
• 摩尔折射率: 89.2453 cm^3
• 极化性: 34.490067 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.7
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2